N-[5-[8-(difluoromethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]-1-(4-fluorophenyl)methanesulfonamide

C29H32F3N7O2S — CID 154686778

IUPACN-[5-[8-(difluoromethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]-1-(4-fluorophenyl)methanesulfonamide
SMILESCc1nc(NS(=O)(=O)Cc2ccc(F)cc2)ccc1-c1cc(C(F)F)c2nc(NC3CCC(N(C)C)CC3)ncc2n1
InChIInChI=1S/C29H32F3N7O2S/c1-17-22(12-13-26(34-17)38-42(40,41)16-18-4-6-19(30)7-5-18)24-14-23(28(31)32)27-25(36-24)15-33-29(37-27)35-20-8-10-21(11-9-20)39(2)3/h4-7,12-15,20-21,28H,8-11,16H2,1-3H3,(H,34,38)(H,33,35,37)
InChIKeyVAPWUSZBBYZMGC-UHFFFAOYSA-N
MW599.68 g/mol
LogP5.70
Rot. Bonds9

About N-[5-[8-(difluoromethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]-1-(4-fluorophenyl)methanesulfonamide

N-[5-[8-(difluoromethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]-1-(4-fluorophenyl)methanesulfonamide (PubChem CID 154686778) has the molecular formula C29H32F3N7O2S and a molecular weight of 599.68 g/mol. Its IUPAC name is N-[5-[8-(difluoromethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]-1-(4-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[5-[8-(difluoromethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]-1-(4-fluorophenyl)methanesulfonamide
PubChem CID154686778
Molecular FormulaC29H32F3N7O2S
Molecular Weight599.68 g/mol
Exact Mass599.23
IUPAC NameN-[5-[8-(difluoromethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]-1-(4-fluorophenyl)methanesulfonamide
SMILESCc1nc(NS(=O)(=O)Cc2ccc(F)cc2)ccc1-c1cc(C(F)F)c2nc(NC3CCC(N(C)C)CC3)ncc2n1
InChIInChI=1S/C29H32F3N7O2S/c1-17-22(12-13-26(34-17)38-42(40,41)16-18-4-6-19(30)7-5-18)24-14-23(28(31)32)27-25(36-24)15-33-29(37-27)35-20-8-10-21(11-9-20)39(2)3/h4-7,12-15,20-21,28H,8-11,16H2,1-3H3,(H,34,38)(H,33,35,37)
InChIKeyVAPWUSZBBYZMGC-UHFFFAOYSA-N
XLogP5.70
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.68
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[8-(difluoromethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]-1-(4-fluorophenyl)methanesulfonamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[5-[8-(difluoromethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]-1-(4-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[5-[8-(difluoromethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]-1-(4-fluorophenyl)methanesulfonamide (CID 154686778) is N-[5-[8-(difluoromethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]-1-(4-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[5-[8-(difluoromethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]-1-(4-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[5-[8-(difluoromethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]-1-(4-fluorophenyl)methanesulfonamide is Cc1nc(NS(=O)(=O)Cc2ccc(F)cc2)ccc1-c1cc(C(F)F)c2nc(NC3CCC(N(C)C)CC3)ncc2n1.
What is the InChIKey of N-[5-[8-(difluoromethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]-1-(4-fluorophenyl)methanesulfonamide?
The InChIKey is VAPWUSZBBYZMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O2S/c1-17-22(12-13-26(34-17)38-42(40,41)16-18-4-6-19(30)7-5-18)24-14-23(28(31)32)27-25(36-24)15-33-29(37-27)35-20-8-10-21(11-9-20)39(2)3/h4-7,12-15,20-21,28H,8-11,16H2,1-3H3,(H,34,38)(H,33,35,37).
What are the key properties of N-[5-[8-(difluoromethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]-1-(4-fluorophenyl)methanesulfonamide?
N-[5-[8-(difluoromethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]-1-(4-fluorophenyl)methanesulfonamide has a molecular weight of 599.68 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[8-(difluoromethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]-1-(4-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 154686778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).